(2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C26H31NO6S — CID 67263100

IUPAC(2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S[C@@H]2CN(C(=O)c3ccccc3C)[C@H](C(=O)O)[C@H]2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H31NO6S/c1-16-8-6-7-9-19(16)24(29)27-15-21(34-18-12-10-17(32-5)11-13-18)20(23(27)25(30)31)14-22(28)33-26(2,3)4/h6-13,20-21,23H,14-15H2,1-5H3,(H,30,31)/t20-,21+,23-/m0/s1
InChIKeyJJEWZSLDDRJEPS-XJUOHMSHSA-N
MW485.60 g/mol
LogP4.42
Rot. Bonds7

About (2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid

(2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 67263100) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is (2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID67263100
Molecular FormulaC26H31NO6S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Name(2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S[C@@H]2CN(C(=O)c3ccccc3C)[C@H](C(=O)O)[C@H]2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H31NO6S/c1-16-8-6-7-9-19(16)24(29)27-15-21(34-18-12-10-17(32-5)11-13-18)20(23(27)25(30)31)14-22(28)33-26(2,3)4/h6-13,20-21,23H,14-15H2,1-5H3,(H,30,31)/t20-,21+,23-/m0/s1
InChIKeyJJEWZSLDDRJEPS-XJUOHMSHSA-N
XLogP4.42
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 67263100) is (2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid is COc1ccc(S[C@@H]2CN(C(=O)c3ccccc3C)[C@H](C(=O)O)[C@H]2CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JJEWZSLDDRJEPS-XJUOHMSHSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-16-8-6-7-9-19(16)24(29)27-15-21(34-18-12-10-17(32-5)11-13-18)20(23(27)25(30)31)14-22(28)33-26(2,3)4/h6-13,20-21,23H,14-15H2,1-5H3,(H,30,31)/t20-,21+,23-/m0/s1.
What are the key properties of (2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 485.60 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67263100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).